HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 23.741 | 8.385 | 16.146 | 90.00 | 96.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.869 | 8.426 | 15.903 | 90.00 | 95.54 | 90.00 | -2174.339 eV | 0.51% | Download CIF |
| MACE-OFF | C2/c (15) | 23.761 | 8.243 | 15.549 | 90.00 | 95.66 | 90.00 | -257303.735 kJ/mol | 0.98% | Download CIF |
| UMA Best | C2/c (15) | 23.803 | 8.329 | 16.020 | 90.00 | 95.94 | 90.00 | -2168.466 eV | 0.33% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.977 | 8.374 | 15.585 | 90.00 | 91.90 | 90.00 | -2174.846 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.662 | 8.264 | 15.391 | 90.00 | 93.52 | 90.00 | -257303.569 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.748 | 8.367 | 15.786 | 90.00 | 93.99 | 90.00 | -2168.068 eV | 0.64% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.